IngredientID 27116

Delta-amorphene

C15H24

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27116
Core Entity Id: 33326
Source Entity Count: 1
Preferred Name: Delta-amorphene
Name En
Pubchem Id: 10223
Smiles Canonical: CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1
Molecular Formula: C15H24
Molecular Weight: 204.3570
Inchikey: FUCYIEXQVQJBKY-HIFRSBDPSA-N
Inchi: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3
Isomeric Smiles: CC1=CC2C(CCC(=C2CC1)C)C(C)C
Cas Id: 483-76-1
Ob Score: 17.1254
Mol Logp: 4.7252
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 1
Drug Likeness: 0.5420
Polar Surface Area: 0.0000
Molecular Volume: 202.7100
Alogp: 4.9390

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(+)-Delta-Cadinene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Delta-Amorphene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Naphthalene,1,2,3,5,6,8A-Hexahydro-4,7-Dimethyl-1-(1-Methylethyl)-,(1S-Cis)-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-Delta-Cadinene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

.delta.-cadinene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

.delta.-cadinene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Delta-Amorphene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Delta-amorphene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Delta-amorphene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Delta-cadinene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Naphthalene,1,2,3,5,6,8A-Hexahydro-4,7-Dimethyl-1-(1-Methylethyl)-,(1S-Cis)-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Naphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-,(1s-cis)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Naphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-,(1s-cis)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

delta-cadinene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

naphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-,(1S-cis)-;Naphthalene, 1, 2, 3, 5, 6, 8a-hexahydro-4, 7-dimethyl-1-(1-methylethyl)-,(1S-cis);δ-cadinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

五味子(北五味子); 黄花蒿; 三七; 人参

Role

TCM_name

Source

TCMBank

Preferred

Name

花椒

Role

TCM_name

Source

TCMBank

Preferred

Name

香薷

Role

TCM_name

Source

TCMBank

Preferred

Name

WU WEI ZI; HUANG HUA HAO; XI XING CAO; SAN QI; REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Zanthoxylum bungeanum;Zanthoxylum schinifolium

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese MagnoIiavine; Sweet Wormwood; Sanchi; Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Mosla chinensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pricklyash peel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-.delta.-Cadinene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-.delta.-Cadinene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-1(10),4-Cadinadiene

Role

alias

Source

SymMap_v2

Preferred

Name

(+)-1S,8aR-Cadina-1(10),4-diene

Role

alias

Source

SymMap_v2

Preferred

Name

(+)-?-Cadinene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-?-Cadinene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-D-Cadinene

Role

alias

Source

SymMap_v2

Preferred

Name

(+)-delta-Cadinene

Role

alias

Source

SymMap_v2

Preferred

Name

(+)-delta-amorphene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene

Role

alias

Source

SymMap_v2

Preferred

Name

(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene

Role

alias

Source

SymMap_v2

Preferred

Name

(1S,8aR)-delta-cadinene

Role

alias

Source

SymMap_v2

Preferred

Name

(1s,8ar)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydrona

Role

alias

Source

SymMap_v2

Preferred

Name

1,2,3,5,6,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)-(1S,8aR)-Naphthalene

Role

alias

Source

SymMap_v2

Preferred

Name

1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene #

Role

alias

Source

HERB_v2

Preferred

Name

16729-01-4

Role

alias

Source

HERB_v2

Preferred

Name

16729-01-4

Role

alias

Source

itcmdb_public

Preferred

Name

4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

483-76-1

Role

alias

Source

SymMap_v2

Preferred

Name

6614AB

Role

alias

Source

SymMap_v2

Preferred

Name

7848KI47OS

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L9ADP

Role

alias

Source

SymMap_v2

Preferred

Name

AJ-57371

Role

alias

Source

SymMap_v2

Preferred

Name

AK110299

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS016008860

Role

alias

Source

SymMap_v2

Preferred

Name

BG01207446

Role

alias

Source

SymMap_v2

Preferred

Name

C06394

Role

alias

Source

SymMap_v2

Preferred

Name

C6H8P2

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:15385

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL445759

Role

alias

Source

SymMap_v2

Preferred

Name

Cadina-1(10),4-diene

Role

alias

Source

HERB_v2

Preferred

Name

Cadina-1(10),4-diene

Role

alias

Source

itcmdb_public

Preferred

Name

Cadina-1(10),4-diene

Role

alias

Source

SymMap_v2

Preferred

Name

D-Amorphene

Role

alias

Source

HERB_v2

Preferred

Name

D-Amorphene

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70858792

Role

alias

Source

SymMap_v2

Preferred

Name

FT-0701082

Role

alias

Source

SymMap_v2

Preferred

Name

FUCYIEXQVQJBKY-HIFRSBDPSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

FUCYIEXQVQJBKY-HIFRSBDPSA-N

Role

alias

Source

HERB_v2

Preferred

Name

FUCYIEXQVQJBKY-ZFWWWQNUSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

LMPR0103330001

Role

alias

Source

SymMap_v2

Preferred

Name

Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)-

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)-

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-7848KI47OS

Role

alias

Source

SymMap_v2

Preferred

Name

X3450

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC8220462

Role

alias

Source

SymMap_v2

Preferred

Name

[1S,cis]-Naphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-[1-methylethyl]

Role

alias

Source

itcmdb_public

Preferred

Name

[1S,cis]-Naphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-[1-methylethyl]

Role

alias

Source

HERB_v2

Preferred

Name

delta-Amorphene

Role

alias

Source

HERB_v2

Preferred

Name

delta-Amorphene

Role

alias

Source

SymMap_v2

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Delta-CadineneNaphthalene,1,2,3,5,6,8A-Hexahydro-4,7-Dimethyl-1-(1-Methylethyl)-,(1S-Cis)-.delta.-cadineneDelta-cadineneNaphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-,(1s-cis)naphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-,(1S-cis)-;Naphthalene, 1, 2, 3, 5, 6, 8a-hexahydro-4, 7-dimethyl-1-(1-methylethyl)-,(1S-cis);δ-cadinol五味子(北五味子); 黄花蒿; 三七; 人参花椒香薷WU WEI ZI; HUANG HUA HAO; XI XING CAO; SAN QI; REN SHENZanthoxylum bungeanum;Zanthoxylum schinifoliumChinese MagnoIiavine; Sweet Wormwood; Sanchi; GinsengMosla chinensisPricklyash peel(+)-.delta.-Cadinene(+)-1(10),4-Cadinadiene(+)-1S,8aR-Cadina-1(10),4-diene(+)-?-Cadinene(+)-D-Cadinene(+)-delta-amorphene(1S,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene(1S,8aR)-delta-cadinene(1s,8ar)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydrona1,2,3,5,6,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)-(1S,8aR)-Naphthalene1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene #16729-01-44,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene483-76-16614AB7848KI47OSAC1L9ADPAJ-57371AK110299AKOS016008860BG01207446C06394C6H8P2CHEBI:15385CHEMBL445759Cadina-1(10),4-dieneD-AmorpheneDTXSID70858792FT-0701082FUCYIEXQVQJBKY-HIFRSBDPSA-NFUCYIEXQVQJBKY-ZFWWWQNUSA-NLMPR0103330001Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)-UNII-7848KI47OSX3450ZINC8220462[1S,cis]-Naphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-[1-methylethyl]1.解表药(28-28)17.温里药(11-13)exterior-releasing medicinalinterior-warming medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

483-76-1

Herb

HBIN023190HBIN023195HBIN036316HBIN036317

Npass

NPC202189NPC221164NPC290078

Tcmid

2825232578330313526740430404314076142323

Tcmsp

MOL000615

Sym Map

SMIT03171SMIT19047SMIT19625SMIT25651

Tcm Id

5062

Pub Chem

102231230605412306059441005

Tcmbank

TCMBANKIN040455TCMBANKIN050549TCMBANKIN055295TCMBANKIN059963

Etcm Ingredient

Delta-cadinene

Itcmdb Generated

ITX-INGREDIENT-01EB8DE58EE8ITX-INGREDIENT-A6D206A1382EITX-INGREDIENT-BD9B01E44607ITX-INGREDIENT-C575DAB92341ITX-INGREDIENT-DDA45A7A870CITX-INGREDIENT-EC6E4ADF46DF

Attributes

Merged source attributes and domain-specific metadata.

3.32323

2.32573

Bic

0.79695

Cic

0.58365

Phi

3.04117

Sic

0.8506

Log D

4.939

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.939

Chi 0

10.9996

Chi 1

7.09222

Chi 2

6.70843

In Ch I

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15+/m1/s1

Mol Wt

204.357

Pmi X

97.696697.697297.698

Cas Id

483-76-1

Energy

5.997.23

Sc 3 C

Sc 3 P

Smiles

C([H])([H])([H])C1=C([H])[C@]2([H])C(C([H])([H])C1([H])[H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H]C1([H])([H])C(C([H])([H])[H])=C(C([H])([H])C([H])([H])C(C([H])([H])[H])=C2[H])[C@@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]C1([H])([H])C(C([H])([H])[H])=C(C([H])([H])C([H])([H])C(C([H])([H])[H])=C2[H])[C@]2([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]CC1=CC2C(CCC(=C2CC1)C)C(C)C

Zagreb

37 Flag

Chi 3 C

1.26595

Chi 3 P

5.30976

Chi V 0

10.6378

Chi V 1

6.45095

Chi V 2

5.79091

C Count

Kappa 1

11.4844

Kappa 2

4.47258

Kappa 3

2.24

Mol Log P

4.725200000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

68.331

Chi 3 Ch

Dipole X

0.000060.001246e-05

Dipole Y

0.000790.00147

Dipole Z

-0.005480.00547

Iac Mean

0.96123

In Ch Ikey

FUCYIEXQVQJBKY-HIFRSBDPSA-NFUCYIEXQVQJBKY-UHFFFAOYSA-N

Is Chiral

Ob Score

17.12537117.94617.94609655

Suppress

Tcm Name

五味子(北五味子); 黄花蒿; 三七; 人参花椒香薷

Admet Bbb

1.373

Chi V 3 C

1.0486

Chi V 3 P

4.37354

Es Sum D O

Es Sum T N

E Adj Equ

173.925

E Adj Mag

254.084

Hba Count

Hbd Count

Iac Total

37.4882

Jurs Rasa

Jurs Rncg

0.11007

Jurs Rncs

1.090011.196361.24953

Jurs Rpcg

Jurs Rpcs

6.762737.004267.48731

Jurs Rpsa

Jurs Sasa

379.438385.476388.857

Jurs Tasa

379.438385.476388.857

Jurs Tpsa

Num Atoms

Num Bonds

Num Rings

Shadow Xy

63.684563.684963.6853

Shadow Xz

34.313734.350934.3513

Shadow Yz

30.218630.21930.2199

Shadow Nu

2.302012.302072.30208

Tcm Name2

WU WEI ZI; HUANG HUA HAO; XI XING CAO; SAN QI; REN SHENZanthoxylum bungeanum;Zanthoxylum schinifolium

V Adj Equ

132.757

V Adj Mag

160

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/delta-cadinene.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/delta-cadinene.mol2/TCM_database/2003_3d_all/1058.mol2

Reference

2, 6, 660

Chi V 3 Ch

Dipole Mag

0.00566

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.9801

Kappa 2 Am

4.15457

Kappa 3 Am

2.04417

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.561

Es Sum Dss C

5.093

Es Sum S Ch3

9.437

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-365.429-370.501-375.332

Jurs Dpsa 3

17.660717.89218.0714

Jurs Fnsa 1

0.980570.981540.9826

Jurs Fnsa 2

-0.69539-0.69608-0.69683

Jurs Fnsa 3

-0.04639-0.04645-0.04652

Jurs Fpsa 1

0.017390.018450.01942

Jurs Fpsa 2

0.000022e-05

Jurs Fpsa 3

0.000022e-05

Jurs Pnsa 1

372.433377.989382.094

Jurs Pnsa 2

-264.115-268.055-270.966

Jurs Pnsa 3

-17.6514-17.8821-18.0624

Jurs Ppsa 1

6.762737.004267.48731

Jurs Ppsa 3

0.008990.009320.00996

Jurs Wnsa 1

141.315145.705148.58

Jurs Wnsa 2

-100.215-103.329-105.367

Jurs Wnsa 3

-6.69759-6.89312-7.0237

Jurs Wpsa 1

2.629732.657682.88617

Jurs Wpsa 3

0.003490.003530.00384

Num Pi Bonds

Tcm Name En

Chinese MagnoIiavine; Sweet Wormwood; Sanchi; Ginseng Mosla chinensisPricklyash peel

Level1 Name

1.解表药(28-28)17.温里药(11-13)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

5.387

Es Sum Ss Nh2

Es Sum Sss Ch

2.519

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.939

Admet Ext Ppb

1.66385

Drug Likeness

0.542

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

1.841081.84109

Shadow Xyfrac

0.65146

Shadow Xzfrac

0.7630.76385

Shadow Yzfrac

0.71162

Strain Energy

0.721.14

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

204.188

Molecular Sasa

417.341

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.1748

Shadow Ylength

9.607729.607769.60783

Shadow Zlength

4.419814.419844.41994

Level1 Name En

exterior-releasing medicinalinterior-warming medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

CC1=CC2C(CCC(=C2CC1)C)C(C)CCC1=C[C@H]2[C@H](CCC(=C2CC1)C)C(C)C

Molecular Savol

354.794

Molecule Weight

204.39

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.76385

Admet Solubility

-5.713

Canonical Smiles

CC1=CC2C(CCC(=C2CC1)C)C(C)C

Herb Alias Names

Cadina-1(10),4-diene16729-01-44,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene(+)-delta-amorphene(+)-?-CadineneD-AmorpheneNaphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene

Minimized Energy

4.856.51

Molecular Weight

204.190

Molecular Volume

202.71203.05204.77

Molecular Weight

204.35 g/mol204.351

Num Macro Chains

Molecular Formula

C15H24

Molecular Formula

C15H24C15H24;C10H18

Molecular Formula

C15H24

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.798

Admet Ext Hepatotoxic

-5.86118

Admet Unknown Alog P98

Molecular Surface Area

244.65

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

Admet Ext Ppb Applicability#Md

7.96731

Fda Maximum Daily Dose (Fdamdd)

0.034

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.6304

Admet Ext Ppb Applicability#Mdpvalue

0.99999

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

8.89876

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.042906

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.508447

Quantitative Estimate Of Drug Likeness（Qed）

0.542